Molecule
ID:121936
General Information
Molecular Formula
C₁₃H₁₁N₃O₃
Molecular Mass
257.24474
Exact Mass
257.08004123
Charge
0
InChI
InChI=1S/C13H11N3O3/c1-2-19-13(18)9-7-14-16-10-6-4-3-5-8(10)12(17)15-11(9)16/h3-7H,2H2,1H3,(H,15,17)
InChIKey
IIXIEYBXSSHPQB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn2c1[nH]c(=O)c1c2cccc1
Isomeric Smiles
c12n(ncc2C(=O)OCC)c2c(c(=O)[nH]1)cccc2
Calculated Properties
JChem
Acid pKa
10.047812
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2772675
LogD (pH = 7.4)
2.276352
Log P
2.2772791
Molar Refractivity
69.9224
Polarizability
25.991323
Polar Surface Area
73.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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